N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene

C75H86B2Br6N2O6 — CID 161095500

About N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene

N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene (PubChem CID 161095500) has the molecular formula C75H86B2Br6N2O6 and a molecular weight of 1612.57 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene.

Molecular Properties

• Compound Name: N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene
• PubChem CID: 161095500
• Molecular Formula: C75H86B2Br6N2O6
• Molecular Weight: 1612.57 g/mol
• Exact Mass: 1606.18
• IUPAC Name: N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene
• SMILES: Brc1cc(Br)cc(Br)c1.CCC1(COCc2ccc(Br)cc2)COC1.CCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C34H45B2NO4.C22H21Br2N.C13H17BrO2.C6H3Br3/c1-10-11-12-25-13-19-28(20-14-25)37(29-21-15-26(16-22-29)35-38-31(2,3)32(4,5)39-35)30-23-17-27(18-24-30)36-40-33(6,7)34(8,9)41-36;1-2-3-4-17-5-11-20(12-6-17)25(21-13-7-18(23)8-14-21)22-15-9-19(24)10-16-22;1-2-13(9-16-10-13)8-15-7-11-3-5-12(14)6-4-11;7-4-1-5(8)3-6(9)2-4/h13-24H,10-12H2,1-9H3;5-16H,2-4H2,1H3;3-6H,2,7-10H2,1H3;1-3H
• InChIKey: UHSVAZLHZLYKFT-UHFFFAOYSA-N
• XLogP: 22.49
• TPSA: 61.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1612.57
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene?

The IUPAC name of N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene (CID 161095500) is N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene.

What is the SMILES notation for N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene?

The canonical SMILES for N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene is Brc1cc(Br)cc(Br)c1.CCC1(COCc2ccc(Br)cc2)COC1.CCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.

What is the InChIKey of N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene?

The InChIKey is UHSVAZLHZLYKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45B2NO4.C22H21Br2N.C13H17BrO2.C6H3Br3/c1-10-11-12-25-13-19-28(20-14-25)37(29-21-15-26(16-22-29)35-38-31(2,3)32(4,5)39-35)30-23-17-27(18-24-30)36-40-33(6,7)34(8,9)41-36;1-2-3-4-17-5-11-20(12-6-17)25(21-13-7-18(23)8-14-21)22-15-9-19(24)10-16-22;1-2-13(9-16-10-13)8-15-7-11-3-5-12(14)6-4-11;7-4-1-5(8)3-6(9)2-4/h13-24H,10-12H2,1-9H3;5-16H,2-4H2,1H3;3-6H,2,7-10H2,1H3;1-3H.

What are the key properties of N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene?

N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene has a molecular weight of 1612.57 g/mol, XLogP of 22.49, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-bromophenyl)-4-butylaniline;3-[(4-bromophenyl)methoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3,5-tribromobenzene is sourced from PubChem (CID 161095500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).